9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C30H29F3N2O2 — CID 17065083

About 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17065083) has the molecular formula C30H29F3N2O2 and a molecular weight of 506.57 g/mol. Its IUPAC name is 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17065083
• Molecular Formula: C30H29F3N2O2
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(C)COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C30H29F3N2O2/c1-18(2)17-37-23-13-9-19(10-14-23)21-15-26-28(27(36)16-21)29(35-25-6-4-3-5-24(25)34-26)20-7-11-22(12-8-20)30(31,32)33/h3-14,18,21,29,34-35H,15-17H2,1-2H3
• InChIKey: IEDQRYIEKUGTKC-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17065083) is 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CC(C)COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is IEDQRYIEKUGTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O2/c1-18(2)17-37-23-13-9-19(10-14-23)21-15-26-28(27(36)16-21)29(35-25-6-4-3-5-24(25)34-26)20-7-11-22(12-8-20)30(31,32)33/h3-14,18,21,29,34-35H,15-17H2,1-2H3.

What are the key properties of 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 506.57 g/mol, XLogP of 7.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2-methylpropoxy)phenyl]-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17065083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).